[gmx-users] MD continuation

delara aghaie d_aghaie at yahoo.com
Mon Jun 11 06:43:13 CEST 2012

I want to make sure about the command that I use. I have MD result for protein simulation MD for 1 ns. I want to continue this simulation for longer time. Check point file should be used for continuation:

grompp -f md.mdp -c md-out.gro -t md.cpt -p topol.top -o md_2.tpr

** md-out.gro is the latest coordinate file that I have after 1 ns MD simulation

** md.cpt is  the output of 1 ns simulation

Is this command line enough to get the appropriate run input file for continuation?

Thanks for your time
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120611/28136d29/attachment.html>

More information about the gromacs.org_gmx-users mailing list